UCSF

ZINC36143793

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 26 Yes

Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-tetrahydropyran-4-ylimino-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-N,N-dime 3-[[(4Z)-2,3-dihydroxy-4-tetrahy…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 -2.37 -24.92 3 8 0 115 359.382 3 ↓
Hi High (pH 8-9.5) 2.03 -0.67 -121.89 1 8 -2 121 357.366 3 ↓
Hi High (pH 8-9.5) 2.03 -1.45 -72.55 2 8 -1 118 358.374 3 ↓
Mid Mid (pH 6-8) 2.06 1.64 -42.04 3 8 0 116 359.382 4 ↓
Mid Mid (pH 6-8) 2.03 -1.01 -115.63 5 8 2 118 361.398 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 171 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 171 0.36 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 171 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )